Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 2Links: 5
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 14959
- Core Entity Id
- 19792
- Source Entity Count
- 1
- Preferred Name
- Cochinchinone c
- Name En
- Pubchem Id
- 70697833
- Smiles Canonical
- CC(=CCC12C(=O)C3(CC(C14C(=C3)C(=O)C5=C(C=CC=C5O4)O)C(O2)(C)C)OC)C
- Molecular Formula
- C24H26O6
- Molecular Weight
- 410.4660
- Inchikey
- XWFNYKWKDWAAMZ-OWYCYUENSA-N
- Inchi
- InChI=1S/C24H26O6/c1-13(2)9-10-23-20(27)22(28-5)11-14-19(26)18-15(25)7-6-8-16(18)29-24(14,23)17(12-22)21(3,4)30-23/h6-9,11,17,25H,10,12H2,1-5H3/t17-,22-,23-,24+/m0/s1
- Isomeric Smiles
- CC(=CC[C@]12C(=O)[C@]3(C[C@H]([C@]14C(=C3)C(=O)C5=C(C=CC=C5O4)O)C(O2)(C)C)OC)C
- Cas Id
- Ob Score
- Mol Logp
- 3.5242
- Num H Donors
- 1
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.7680
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Cochinchinone C
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Cochinchinone C
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Cochinchinone c
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Cochinchinone c
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
黄牛木
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HUANG NIU MU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Common Oxwood
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(1R,3aS,5R,12aS)-8-hydroxy-5-methoxy-3,3-dimethyl-1-(3-methylbut-2-en-1-yl)-3,3a,4,5-tetrahydro-7H-1,5-methanofuro[3,4-d]xanthene-7,13-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
(1R,3aS,5R,12aS)-8-hydroxy-5-methoxy-3,3-dimethyl-1-(3-methylbut-2-en-1-yl)-3,3a,4,5-tetrahydro-7H-1,5-methanofuro[3,4-d]xanthene-7,13-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
8-hydroxy-13-methoxy-17,17-dimethyl-15-(3-methyl-2-butenyl)-3,16- dioxapentacyclo[11.4.1.0^2,11^.0^2,15^.0^4,9^]octadeca-4,6,8,11- tetraene-10-14-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
8-hydroxy-13-methoxy-17,17-dimethyl-15-(3-methyl-2-butenyl)-3,16- dioxapentacyclo[11.4.1.0^2,11^.0^2,15^.0^4,9^]octadeca-4,6,8,11- tetraene-10-14-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
An unnaturally cage xanthone from Cratoxylum cochinchinese
Role
alias
Source
itcmdb_public
Preferred
No
Name
An unnaturally cage xanthone from Cratoxylum cochinchinese
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:65648
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:65648
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL4436304
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL4436304
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27134118
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q27134118
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
黄牛木HUANG NIU MUCommon Oxwood(1R,3aS,5R,12aS)-8-hydroxy-5-methoxy-3,3-dimethyl-1-(3-methylbut-2-en-1-yl)-3,3a,4,5-tetrahydro-7H-1,5-methanofuro[3,4-d]xanthene-7,13-dione8-hydroxy-13-methoxy-17,17-dimethyl-15-(3-methyl-2-butenyl)-3,16- dioxapentacyclo[11.4.1.0^2,11^.0^2,15^.0^4,9^]octadeca-4,6,8,11- tetraene-10-14-dioneAn unnaturally cage xanthone from Cratoxylum cochinchineseCHEBI:65648CHEMBL4436304Q27134118
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN021201
Npass
NPC241163
Tcmid
3872
Pub Chem
70697833
Tcmbank
TCMBANKIN050072
Etcm Ingredient
Cochinchinone C
Itcmdb Generated
ITX-INGREDIENT-73EA7410796B
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C24H26O6/c1-13(2)9-10-23-20(27)22(28-5)11-14-19(26)18-15(25)7-6-8-16(18)29-24(14,23)17(12-22)21(3,4)30-23/h6-9,11,17,25H,10,12H2,1-5H3/t17-,22-,23-,24+/m0/s1
Mol Wt
410.4660000000002
Mol Log P
3.524200000000002
In Ch Ikey
XWFNYKWKDWAAMZ-OWYCYUENSA-N
Tcm Name
黄牛木
Tcm Name2
HUANG NIU MU
Mol2 Path
/TCM_database/2007_3d_all/03872.mol2
Reference
4423
Num Hdonors
1
Tcm Name En
Common Oxwood
Drug Likeness
0.768
Num Hacceptors
6
Isomeric Smiles
CC(=CC[C@]12C(=O)[C@]3(C[C@H]([C@]14C(=C3)C(=O)C5=C(C=CC=C5O4)O)C(O2)(C)C)OC)C
Canonical Smiles
CC(=CCC12C(=O)C3(CC(C14C(=C3)C(=O)C5=C(C=CC=C5O4)O)C(O2)(C)C)OC)C
Herb Alias Names
CHEMBL4436304CHEBI:65648Q27134118An unnaturally cage xanthone from Cratoxylum cochinchinese(1R,3aS,5R,12aS)-8-hydroxy-5-methoxy-3,3-dimethyl-1-(3-methylbut-2-en-1-yl)-3,3a,4,5-tetrahydro-7H-1,5-methanofuro[3,4-d]xanthene-7,13-dione8-hydroxy-13-methoxy-17,17-dimethyl-15-(3-methyl-2-butenyl)-3,16- dioxapentacyclo[11.4.1.0^2,11^.0^2,15^.0^4,9^]octadeca-4,6,8,11- tetraene-10-14-dione
Molecular Weight
410.170
Molecular Weight
410.5 g/mol
Molecular Formula
C24H26O6
Molecular Formula
C24H26O6
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.958
Quantitative Estimate Of Drug Likeness（Qed）
0.768